2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 744079
• 分子式: C17H26FN3O
• 平均质量: 307.4062432
• 单一同位素质量: 307.20599069
• SMILES: c1(CN(CC(=O)NCC2CN(CCC2)C)C)c(F)cccc1
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C17H26FN3O/c1-20-9-5-6-14(11-20)10-19-17(22)13-21(2)12-15-7-3-4-8-16(15)18/h3-4,7-8,14H,5-6,9-13H2,1-2H3,(H,19,22)
• InChIKey: BPSJDYGFGSUTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(1-methylpiperidin-3-yl)methyl]acetamide
• 别名: N~2~-(2-fluorobenzyl)-N~2~-methyl-N~1~-[(1-methylpiperidin-3-yl)methyl]glycinamide

理论计算性质

JChem

• Acid pKa: 15.10467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4896975
• LogD (pH = 7.4): -0.09255766
• Log P: 1.4810249
• 摩尔折射率: 87.7909 cm^3
• 极化性: 33.76527 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.18
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6